2797217
  -OEChem-09192606443D

 44 44  0     0  0  0  0  0  0999 V2000
    7.3630   -0.4936   -0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -1.4130    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    1.0825   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    1.3956    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.4891   -0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    2.0827    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.4344   -0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.7134   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.4734    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.2445    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.6222   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -0.1756   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    0.8191    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    0.9200    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -0.9467   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.2099   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.2778   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.5037   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    1.1187   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545   -2.5995    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    2.3064   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -2.3339    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    2.1004   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.6261   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    2.1041    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.2617   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    1.5245    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -1.8138   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.0100   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2517   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.6840   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -2.8756   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -3.4157    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    3.0931   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    2.5975    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -3.2217    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383   -1.5065    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.0395    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    3.0180   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525    1.3024   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    1.7918   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -2.5492   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302   -1.4747   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -1.7312   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797217

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
4
12
7
9
13
14
3
6
15
10
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.54
14 -0.15
15 -0.15
16 0.03
17 -0.05
18 0.71
19 0.71
2 -0.43
20 0.28
21 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.43
30 0.15
31 0.4
4 -0.57
5 -0.57
6 -0.57
7 -0.41
8 -0.52
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002AAEA100000001

> <PUBCHEM_MMFF94_ENERGY>
63.0101

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.065

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18201991158292168136
11315181 36 18341897385195715312
11545043 162 18411134766447283049
11796584 16 18413105044482865150
12616971 3 15051736429969756112
12643181 29 18339919329765553078
13685833 64 18341336673400270626
14341114 176 18200877382708158608
15183329 4 18200307715299461168
15510794 2 18413386536765857114
17093844 174 18409162212364058608
17844677 252 18411705421667231984
21267235 1 18335145331423335371
21792961 116 18059861632454651924
220451 1 17458339711181577824
23081809 10 16370716029111277472
23559900 14 18201145629001436144
3004659 81 18412823556879429680
3545911 37 18411696556606754781
4073 2 18409166623754310066
4214541 1 18342173371388701428
465052 167 18060706083560873822
5104073 3 18201717349725832656
559249 180 18335137583571209343
59755656 215 18270116804048261804
59755656 520 18337660933230196421

> <PUBCHEM_SHAPE_MULTIPOLES>
448.73
20.97
2.64
1.11
15.42
0.7
-0.18
5.01
1.62
-6.04
-0.1
-0.3
0.06
3.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.61

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$